3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C29H32ClF3N6O4 — CID 156736224

IUPAC3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CC[C@@H](Oc3ccc(Cl)nc3C(F)(F)F)C[C@H]2O)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C29H32ClF3N6O4/c1-3-42-28-19(5-4-12-34-28)20-6-7-21(25(36-20)27(41)35-17-10-13-38(2)16-17)39-14-11-18(15-24(39)40)43-22-8-9-23(30)37-26(22)29(31,32)33/h4-9,12,17-18,24,40H,3,10-11,13-16H2,1-2H3,(H,35,41)/t17-,18-,24-/m1/s1
InChIKeySQVTWQFDILGSEA-QZTZHPFYSA-N
MW621.06 g/mol
LogP4.41
Rot. Bonds8

About 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 156736224) has the molecular formula C29H32ClF3N6O4 and a molecular weight of 621.06 g/mol. Its IUPAC name is 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID156736224
Molecular FormulaC29H32ClF3N6O4
Molecular Weight621.06 g/mol
Exact Mass620.21
IUPAC Name3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CC[C@@H](Oc3ccc(Cl)nc3C(F)(F)F)C[C@H]2O)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C29H32ClF3N6O4/c1-3-42-28-19(5-4-12-34-28)20-6-7-21(25(36-20)27(41)35-17-10-13-38(2)16-17)39-14-11-18(15-24(39)40)43-22-8-9-23(30)37-26(22)29(31,32)33/h4-9,12,17-18,24,40H,3,10-11,13-16H2,1-2H3,(H,35,41)/t17-,18-,24-/m1/s1
InChIKeySQVTWQFDILGSEA-QZTZHPFYSA-N
XLogP4.41
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.06
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 156736224) is 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CC[C@@H](Oc3ccc(Cl)nc3C(F)(F)F)C[C@H]2O)c(C(=O)N[C@@H]2CCN(C)C2)n1.
What is the InChIKey of 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is SQVTWQFDILGSEA-QZTZHPFYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O4/c1-3-42-28-19(5-4-12-34-28)20-6-7-21(25(36-20)27(41)35-17-10-13-38(2)16-17)39-14-11-18(15-24(39)40)43-22-8-9-23(30)37-26(22)29(31,32)33/h4-9,12,17-18,24,40H,3,10-11,13-16H2,1-2H3,(H,35,41)/t17-,18-,24-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 621.06 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]oxy]-2-hydroxypiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 156736224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).